Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.68 0 0.0066 0.13 3 7.1 0.30 0 0.7507 4.84 2 1.73 2 0.0086 0.27 2 6.5 0.28 1 0.9135 5.13 3 1.78 0 0.0069 0.20 4 7.1 0.28 0 0.7277 4.04 4 1.87 1 0.0079 0.31 4 7.0 0.30 0 0.6551 4.27 5 1.91 1 0.0083 0.22 2 7.5 0.29 0 0.6358 3.37 6 1.92 0 0.0083 0.16 4 7.4 0.30 1 0.7928 5.18 7 1.94 0 0.0069 0.16 4 7.6 0.30 0 0.8082 3.51 8 1.98 1 0.0087 0.20 3 7.3 0.28 1 0.7900 5.03 9 2.01 3 0.0098 0.32 4 7.3 0.29 0 0.6692 3.03 10 2.03 0 0.0085 0.20 4 8.2 0.29 0 0.6827 4.04 11 2.04 0 0.0087 0.20 4 8.0 0.30 0 0.8501 4.65 12 2.06 2 0.0091 0.32 3 7.5 0.30 0 0.7645 3.50 13 2.13 2 0.0095 0.31 4 8.0 0.30 0 0.7459 2.88 14 2.21 0 0.0076 0.17 6 8.0 0.30 0 0.8443 4.39 15 2.21 0 0.0065 0.14 4 9.3 0.30 0 0.7243 4.22 16 2.24 1 0.0080 0.34 5 8.3 0.30 0 0.8491 4.93 17 2.26 1 0.0085 0.38 6 8.7 0.29 0 0.7518 3.33 18 2.27 1 0.0082 0.23 6 7.7 0.30 1 0.8673 6.37 19 2.29 2 0.0092 0.28 3 8.0 0.30 2 1.0255 7.02 20 2.29 3 0.0109 0.51 4 7.6 0.30 0 0.8020 3.45 Ave 2.04 1 0.0083 0.25 4 7.7 0.30 0 0.7825 4.36 +/- 0.19 1 0.0011 0.09 1 0.6 0.01 1 0.0916 1.05 Min 1.68 0 0.0065 0.13 2 6.5 0.28 0 0.6358 2.88 Max 2.29 3 0.0109 0.51 6 9.3 0.30 2 1.0255 7.02 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - H GLN 16 3.24 3 0.05 0.32 + *+ peak 220 Upper H GLN 16 - QG GLN 16 3.63 1 0.02 0.38 * peak 223 Upper QG GLN 16 - H LEU 17 3.97 1 0.02 0.34 * peak 3168 Upper QG1 VAL 20 - H LYS 114 4.03 1 0.01 0.28 * peak 2804 Upper HB VAL 22 - HB3 PHE 26 4.64 1 0.01 0.23 * peak 1346 Upper H TYR 60 - QB MET 126 5.10 1 0.04 0.22 * peak 789 Upper H MET 77 - QE MET 77 4.15 1 0.03 0.23 * peak 4340 Upper HA GLU 85 - HG2 GLU 85 3.97 1 0.01 0.26 * peak 4303 Upper H THR 99 - HB THR 99 3.34 1 0.08 0.20 * peak 2201 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.26 * peak 913 Upper QG PRO 124 - H ASP 125 4.08 2 0.02 0.22 * + peak 1092 Upper HD1 TRP 130 - H ASN 131 4.87 1 0.04 0.51 * peak 321 Upper HZ3 TRP 130 - QD PHE 132 3.87 1 0.02 0.25 * peak 385 Upper QG LYS 140 - QG2 ILE 144 4.04 1 0.10 0.32 * peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.44 1 0.03 0.26 * peak 2852 Upper QG2 ILE 144 - HA LYS 148 3.77 2 0.07 0.28 + * peak 1121 VdW CG GLN 16 - C GLN 16 2.90 1 0.01 0.22 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++++++++*++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++*++++++++++++++ VdW HA LEU 47 - CD PRO 48 2.60 1 0.19 0.25 * VdW H LEU 55 - CG LEU 55 2.55 1 0.01 0.21 * VdW CG1 VAL 75 - C VAL 75 2.90 12 0.21 0.24 * + ++ +++ ++ ++ + VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.21 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.01 0.28 * VdW N ASN 107 - OD1 ASN 107 2.75 1 0.01 0.23 * VdW CB ASN 107 - H SER 108 2.55 1 0.01 0.22 * VdW O ASN 120 - C LYS 121 2.80 3 0.06 0.23 + * + VdW HA ASP 123 - CD PRO 124 2.60 10 0.19 0.30 +* + ++++ + + + VdW C ASP 123 - H ASP 125 2.45 1 0.03 0.21 * VdW H MET 126 - CG MET 126 2.55 1 0.02 0.21 * VdW CG PHE 132 - C PHE 132 2.90 2 0.02 0.25 *+ VdW CG HIS 139 - C HIS 139 2.90 1 0.01 0.24 * VdW HA LYS 156 - CD PRO 157 2.60 1 0.05 0.24 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.20 * Angle PHI ASN 93 -85.00 -59.00 2 3.03 5.13 * + Angle PHI TYR 95 -138.00 -108.00 1 2.32 6.37 * Angle PSI MET 117 116.00 154.00 2 2.70 7.02 + * Angle PHI PHE 143 -76.00 -56.00 1 1.23 5.67 * 16 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.49 +/- 0.09 A (0.39..0.76 A; 20 structures) Average heavy atom RMSD to mean : 1.00 +/- 0.09 A (0.88..1.24 A; 20 structures)